*************************************************** Input file *************************************************** System.CurrrentDirectory ./ System.Name Mo6.5 Log.print OFF <<< Calculation type >>> eq.type sdirac2 calc.type PAO xc.type LDA <<< Atom >>> AtomSpecies 42 max.ocupied.N 5 total.electron 42.0000 valence.electron 14.0000 <<< parameters for solving 1D-differential equations >>> grid.xmin -8.000 grid.xmax 2.140 grid.num 11000 grid.num.output 2000 <<< SCF >>> scf.maxIter 40 scf.Mixing.Type Simple scf.Init.Mixing.Weight 0.10000 scf.Min.Mixing.Weight 0.00100 scf.Max.Mixing.Weight 0.40000 scf.Mixing.History 7 scf.Mixing.StartPulay 4 scf.criterion 0.00000000000010 <<< Pseudo potential >>> vps.type TM number.vps 5 Blochl.projector.num 2 local.type Polynomial local.part.vps 5 local.cutoff 1.30000 local.origin.ratio 3.10000 log.deri.RadF.calc ON log.deri.MinE -2.50000 log.deri.MaxE 2.50000 log.deri.num 50 ghost.check OFF charge.states.num 1 <<< Core electron density for partial core correction >>> charge.pcc.calc ON pcc.ratio 0.01000 pcc.ratio.origin 3.00000 <<< Pseudo atomic orbitals >>> maxL.pao 3 num.pao 5 radial.cutoff.pao 6.50000 height.of.wall 20000.00000 rising.edge 0.20000 search.LowerE -3.00000 search.UpperE 30.00000 num.of.partition 1200 matching.point.ratio 0.67000 *************************************************** SCF history in all electrons calculations *************************************************** SCF= 1 Eeigen=-3289.6719790542870 (Hartree) NormRD=13700.5024623156369 SCF= 2 Eeigen=-2806.0342472252132 (Hartree) NormRD=13017.6489874789077 SCF= 3 Eeigen=-2800.9653380643913 (Hartree) NormRD=12484.2138100112934 SCF= 4 Eeigen=-2804.1357480245683 (Hartree) NormRD=4246.5498168918739 SCF= 5 Eeigen=-2561.9572011890300 (Hartree) NormRD=1316.8756610477828 SCF= 6 Eeigen=-2474.2623136513216 (Hartree) NormRD=450.7314313112967 SCF= 7 Eeigen=-2442.5124184956253 (Hartree) NormRD=154.3980378877098 SCF= 8 Eeigen=-2432.2412793878893 (Hartree) NormRD= 53.0145005060854 SCF= 9 Eeigen=-2428.5930156010832 (Hartree) NormRD= 18.2872290600604 SCF= 10 Eeigen=-2426.7075257982951 (Hartree) NormRD= 6.3421152661095 SCF= 11 Eeigen=-2425.4881437985696 (Hartree) NormRD= 2.2098961206376 SCF= 12 Eeigen=-2424.6885674711198 (Hartree) NormRD= 0.7729060569702 SCF= 13 Eeigen=-2424.1783930667043 (Hartree) NormRD= 0.2711815127092 SCF= 14 Eeigen=-2423.8604078107478 (Hartree) NormRD= 0.0953668027616 SCF= 15 Eeigen=-2423.6651108401816 (Hartree) NormRD= 0.0336069079436 SCF= 16 Eeigen=-2423.5460567995597 (Hartree) NormRD= 0.0118626835139 SCF= 17 Eeigen=-2423.4742361231788 (Hartree) NormRD= 0.0041932262165 SCF= 18 Eeigen=-2423.4310368979673 (Hartree) NormRD= 0.0014839486159 SCF= 19 Eeigen=-2423.4051270160371 (Hartree) NormRD= 0.0005256599016 SCF= 20 Eeigen=-2423.3896279873429 (Hartree) NormRD= 0.0001863502550 SCF= 21 Eeigen=-2423.3803650161235 (Hartree) NormRD= 0.0000661040554 SCF= 22 Eeigen=-2423.3748414789607 (Hartree) NormRD= 0.0000234607466 SCF= 23 Eeigen=-2423.3715527729933 (Hartree) NormRD= 0.0000083296517 SCF= 24 Eeigen=-2423.3695946396988 (Hartree) NormRD= 0.0000029582917 SCF= 25 Eeigen=-2423.3684271580864 (Hartree) NormRD= 0.0000010508724 SCF= 26 Eeigen=-2423.3677356324315 (Hartree) NormRD= 0.0000003733609 SCF= 27 Eeigen=-2423.3673252435674 (Hartree) NormRD= 0.0000001327991 SCF= 28 Eeigen=-2423.3671847601267 (Hartree) NormRD= 0.0000000472267 SCF= 29 Eeigen=-2423.3670333333325 (Hartree) NormRD= 0.0000000167782 SCF= 30 Eeigen=-2423.3669469489328 (Hartree) NormRD= 0.0000000059620 SCF= 31 Eeigen=-2423.3668951697155 (Hartree) NormRD= 0.0000000021184 SCF= 32 Eeigen=-2423.3668613441500 (Hartree) NormRD= 0.0000000007698 SCF= 33 Eeigen=-2423.3667416696703 (Hartree) NormRD= 0.0000000002649 SCF= 34 Eeigen=-2423.3667389000211 (Hartree) NormRD= 0.0000000001258 SCF= 35 Eeigen=-2423.3667382403046 (Hartree) NormRD= 0.0000000001059 SCF= 36 Eeigen=-2423.3667381622640 (Hartree) NormRD= 0.0000000001037 SCF= 37 Eeigen=-2423.3667381540622 (Hartree) NormRD= 0.0000000001035 SCF= 38 Eeigen=-2423.3667381465234 (Hartree) NormRD= 0.0000000001033 SCF= 39 Eeigen=-2423.3667381389978 (Hartree) NormRD= 0.0000000001031 SCF= 40 Eeigen=-2423.3667381314622 (Hartree) NormRD= 0.0000000000000 *************************************************** Eigenvalues (Hartree) in all electrons calculations *************************************************** n= 1 l= 0 -726.9249347482814 n= 2 l= 0 -102.6917813665655 n= 2 l= 1 -91.9237982021760 n= 3 l= 0 -17.4153268153368 n= 3 l= 1 -13.9099021804233 n= 3 l= 2 -8.0730324687003 n= 4 l= 0 -2.3189749849836 n= 4 l= 1 -1.3814761523754 n= 4 l= 2 -0.1057807401679 n= 5 l= 0 -0.1144147034369 *************************************************** Energies (Hartree) in all electrons calculations *************************************************** Eeigen = -2423.3667381314622 Ekin = 4173.3952673720541 EHart = 1661.5594174610628 Exc = -119.4451793797459 Eec = -9761.5447648066565 Etot = Ekin + EHart + Exc + Eec Etot = -4046.0352593532853 *************************************************** Eigen values(Hartree) of pseudo atomic orbitals *************************************************** Eigenvalues Lmax= 3 Mul= 5 l mu 0 0 -2.31664490755133 l mu 0 1 -0.11622805963406 l mu 0 2 0.42371041911026 l mu 0 3 1.28178848666755 l mu 0 4 2.44714043904985 l mu 1 0 -1.37841163167637 l mu 1 1 0.04392861283180 l mu 1 2 0.60819905056800 l mu 1 3 1.50812057494493 l mu 1 4 2.70887536866590 l mu 2 0 -0.10383977814068 l mu 2 1 0.32122150652479 l mu 2 2 0.98903527183177 l mu 2 3 1.94896435666912 l mu 2 4 3.18807082356826 l mu 3 0 0.41063808253928 l mu 3 1 0.94291358152365 l mu 3 2 1.64653600683346 l mu 3 3 2.59488272519077 l mu 3 4 3.82046076767406 *********************************************************** *********** Charge density of valence electrons *********** *********************************************************** *********************************************************** ******** DATA for multiple pseudo atomic orbitals ******* *********************************************************** PAO.Lmax 3 PAO.Mul 5